5-{[4-(2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 653961
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12C(N(Cc3cc4c(non4)cc3)CCc1[nH]cn2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H19N5O/c1-13-4-2-3-5-15(13)20-19-17(21-12-22-19)8-9-25(20)11-14-6-7-16-18(10-14)24-26-23-16/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22)
• InChIKey: ACDDXQWVDODBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[4-(2-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1597223
• LogD (pH = 7.4): 3.0697281
• Log P: 3.1331792
• Molar Refractivity: 100.4193 cm^3
• Polarizability: 38.8206 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.74
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3